N-ethyl-5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 738351
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O2/c1-2-21-19-22-10-15(11-23-19)18(25)24-9-3-4-14(12-24)13-26-17-7-5-16(20)6-8-17/h5-8,10-11,14H,2-4,9,12-13H2,1H3,(H,21,22,23)
• InChIKey: SUVKLYMVOSVXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.321884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1530833
• LogD (pH = 7.4): 2.1531694
• Log P: 2.1531706
• 摩尔折射率: 99.4023 cm^3
• 极化性: 36.488308 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6